(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine

C12H18ClNS — CID 104863374

IUPAC(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
SMILESCCSCCN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-3-15-8-7-14-10(2)11-5-4-6-12(13)9-11/h4-6,9-10,14H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyHQHYLYZJEOGEEE-JTQLQIEISA-N
MW243.80 g/mol
LogP3.74
Rot. Bonds6

About (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine

(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine (PubChem CID 104863374) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
PubChem CID104863374
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
SMILESCCSCCN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-3-15-8-7-14-10(2)11-5-4-6-12(13)9-11/h4-6,9-10,14H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyHQHYLYZJEOGEEE-JTQLQIEISA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
1-(3-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43102822
1-(3-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62761205

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine (CID 104863374) is (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine is CCSCCN[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine?
The InChIKey is HQHYLYZJEOGEEE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-15-8-7-14-10(2)11-5-4-6-12(13)9-11/h4-6,9-10,14H,3,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine?
(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine has a molecular weight of 243.80 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine is sourced from PubChem (CID 104863374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).